acetic acid;carbon dioxide;N-[2-(cyclopropylamino)-4-fluorophenyl]pyrimidine-5-carboxamide;2-N-cyclopropyl-4-fluorobenzene-1,2-diamine;1-cyclopropyl-6-fluoro-2-pyrimidin-5-ylbenzimidazole;pyrimidine

C44H43F3N12O5 — CID 160754975

IUPACacetic acid;carbon dioxide;N-[2-(cyclopropylamino)-4-fluorophenyl]pyrimidine-5-carboxamide;2-N-cyclopropyl-4-fluorobenzene-1,2-diamine;1-cyclopropyl-6-fluoro-2-pyrimidin-5-ylbenzimidazole;pyrimidine
SMILESCC(=O)O.Fc1ccc2nc(-c3cncnc3)n(C3CC3)c2c1.Nc1ccc(F)cc1NC1CC1.O=C(Nc1ccc(F)cc1NC1CC1)c1cncnc1.O=C=O.c1cncnc1
InChIInChI=1S/C14H13FN4O.C14H11FN4.C9H11FN2.C4H4N2.C2H4O2.CO2/c15-10-1-4-12(13(5-10)18-11-2-3-11)19-14(20)9-6-16-8-17-7-9;15-10-1-4-12-13(5-10)19(11-2-3-11)14(18-12)9-6-16-8-17-7-9;10-6-1-4-8(11)9(5-6)12-7-2-3-7;1-2-5-4-6-3-1;1-2(3)4;2-1-3/h1,4-8,11,18H,2-3H2,(H,19,20);1,4-8,11H,2-3H2;1,4-5,7,12H,2-3,11H2;1-4H;1H3,(H,3,4);
InChIKeyYJDUYGNCWZRSSI-UHFFFAOYSA-N
MW876.90 g/mol
LogP7.38
Rot. Bonds8

About acetic acid;carbon dioxide;N-[2-(cyclopropylamino)-4-fluorophenyl]pyrimidine-5-carboxamide;2-N-cyclopropyl-4-fluorobenzene-1,2-diamine;1-cyclopropyl-6-fluoro-2-pyrimidin-5-ylbenzimidazole;pyrimidine

acetic acid;carbon dioxide;N-[2-(cyclopropylamino)-4-fluorophenyl]pyrimidine-5-carboxamide;2-N-cyclopropyl-4-fluorobenzene-1,2-diamine;1-cyclopropyl-6-fluoro-2-pyrimidin-5-ylbenzimidazole;pyrimidine (PubChem CID 160754975) has the molecular formula C44H43F3N12O5 and a molecular weight of 876.90 g/mol. Its IUPAC name is acetic acid;carbon dioxide;N-[2-(cyclopropylamino)-4-fluorophenyl]pyrimidine-5-carboxamide;2-N-cyclopropyl-4-fluorobenzene-1,2-diamine;1-cyclopropyl-6-fluoro-2-pyrimidin-5-ylbenzimidazole;pyrimidine.

Molecular Properties

Compound Nameacetic acid;carbon dioxide;N-[2-(cyclopropylamino)-4-fluorophenyl]pyrimidine-5-carboxamide;2-N-cyclopropyl-4-fluorobenzene-1,2-diamine;1-cyclopropyl-6-fluoro-2-pyrimidin-5-ylbenzimidazole;pyrimidine
PubChem CID160754975
Molecular FormulaC44H43F3N12O5
Molecular Weight876.90 g/mol
Exact Mass876.34
IUPAC Nameacetic acid;carbon dioxide;N-[2-(cyclopropylamino)-4-fluorophenyl]pyrimidine-5-carboxamide;2-N-cyclopropyl-4-fluorobenzene-1,2-diamine;1-cyclopropyl-6-fluoro-2-pyrimidin-5-ylbenzimidazole;pyrimidine
SMILESCC(=O)O.Fc1ccc2nc(-c3cncnc3)n(C3CC3)c2c1.Nc1ccc(F)cc1NC1CC1.O=C(Nc1ccc(F)cc1NC1CC1)c1cncnc1.O=C=O.c1cncnc1
InChIInChI=1S/C14H13FN4O.C14H11FN4.C9H11FN2.C4H4N2.C2H4O2.CO2/c15-10-1-4-12(13(5-10)18-11-2-3-11)19-14(20)9-6-16-8-17-7-9;15-10-1-4-12-13(5-10)19(11-2-3-11)14(18-12)9-6-16-8-17-7-9;10-6-1-4-8(11)9(5-6)12-7-2-3-7;1-2-5-4-6-3-1;1-2(3)4;2-1-3/h1,4-8,11,18H,2-3H2,(H,19,20);1,4-8,11H,2-3H2;1,4-5,7,12H,2-3,11H2;1-4H;1H3,(H,3,4);
InChIKeyYJDUYGNCWZRSSI-UHFFFAOYSA-N
XLogP7.38
TPSA245.78 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds8
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500876.90
LogP ≤ 57.38
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze acetic acid;carbon dioxide;N-[2-(cyclopropylamino)-4-fluorophenyl]pyrimidine-5-carboxamide;2-N-cyclopropyl-4-fluorobenzene-1,2-diamine;1-cyclopropyl-6-fluoro-2-pyrimidin-5-ylbenzimidazole;pyrimidine with MolForge

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Related Compounds

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Cimpuciclib
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2-(ethylamino)-N-methyl-N-[(1-methyl-1H-benzimidazol-2-yl)methyl]-5-pyrimidinecarboxamide
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2-[2-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-methylamino]ethyl-methylamino]-N-hydroxypyrimidine-5-carboxamide
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9-(3-Fluorophenyl)-4-[4-(4-methylpiperazin-1-yl)anilino]-1,3,5,9,11-pentazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,10,12,14,16-heptaen-8-one
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9-(4-Fluorophenyl)-4-[4-(4-methylpiperazin-1-yl)anilino]-1,3,5,9,11-pentazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,10,12,14,16-heptaen-8-one
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4-[4-(4-Methylpiperazin-1-yl)anilino]-9-(2,3,4,5,6-pentafluorophenyl)-1,3,5,9,11-pentazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,10,12,14,16-heptaen-8-one
CID 11238696
9-(2-Fluorophenyl)-4-[4-(4-methylpiperazin-1-yl)anilino]-1,3,5,9,11-pentazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,10,12,14,16-heptaen-8-one
CID 11375837
9-(2,6-Difluorophenyl)-4-[4-(4-methylpiperazin-1-yl)anilino]-1,3,5,9,11-pentazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,10,12,14,16-heptaen-8-one
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9-(2,6-Dimethylphenyl)-4-[3-fluoro-4-(4-propan-2-ylpiperazin-1-yl)anilino]-1,3,5,9,11-pentazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,10,12,14,16-heptaen-8-one
CID 11786504
[(3R)-3-[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]amino]piperidin-1-yl]-pyrimidin-5-ylmethanone
CID 53260783
4-amino-6-[[(1S)-1-[6-fluoro-1-(5-fluoro-3-pyridinyl)benzimidazol-2-yl]ethyl]amino]pyrimidine-5-carboxamide
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Frequently Asked Questions

What is the IUPAC name of acetic acid;carbon dioxide;N-[2-(cyclopropylamino)-4-fluorophenyl]pyrimidine-5-carboxamide;2-N-cyclopropyl-4-fluorobenzene-1,2-diamine;1-cyclopropyl-6-fluoro-2-pyrimidin-5-ylbenzimidazole;pyrimidine?
The IUPAC name of acetic acid;carbon dioxide;N-[2-(cyclopropylamino)-4-fluorophenyl]pyrimidine-5-carboxamide;2-N-cyclopropyl-4-fluorobenzene-1,2-diamine;1-cyclopropyl-6-fluoro-2-pyrimidin-5-ylbenzimidazole;pyrimidine (CID 160754975) is acetic acid;carbon dioxide;N-[2-(cyclopropylamino)-4-fluorophenyl]pyrimidine-5-carboxamide;2-N-cyclopropyl-4-fluorobenzene-1,2-diamine;1-cyclopropyl-6-fluoro-2-pyrimidin-5-ylbenzimidazole;pyrimidine.
What is the SMILES notation for acetic acid;carbon dioxide;N-[2-(cyclopropylamino)-4-fluorophenyl]pyrimidine-5-carboxamide;2-N-cyclopropyl-4-fluorobenzene-1,2-diamine;1-cyclopropyl-6-fluoro-2-pyrimidin-5-ylbenzimidazole;pyrimidine?
The canonical SMILES for acetic acid;carbon dioxide;N-[2-(cyclopropylamino)-4-fluorophenyl]pyrimidine-5-carboxamide;2-N-cyclopropyl-4-fluorobenzene-1,2-diamine;1-cyclopropyl-6-fluoro-2-pyrimidin-5-ylbenzimidazole;pyrimidine is CC(=O)O.Fc1ccc2nc(-c3cncnc3)n(C3CC3)c2c1.Nc1ccc(F)cc1NC1CC1.O=C(Nc1ccc(F)cc1NC1CC1)c1cncnc1.O=C=O.c1cncnc1.
What is the InChIKey of acetic acid;carbon dioxide;N-[2-(cyclopropylamino)-4-fluorophenyl]pyrimidine-5-carboxamide;2-N-cyclopropyl-4-fluorobenzene-1,2-diamine;1-cyclopropyl-6-fluoro-2-pyrimidin-5-ylbenzimidazole;pyrimidine?
The InChIKey is YJDUYGNCWZRSSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13FN4O.C14H11FN4.C9H11FN2.C4H4N2.C2H4O2.CO2/c15-10-1-4-12(13(5-10)18-11-2-3-11)19-14(20)9-6-16-8-17-7-9;15-10-1-4-12-13(5-10)19(11-2-3-11)14(18-12)9-6-16-8-17-7-9;10-6-1-4-8(11)9(5-6)12-7-2-3-7;1-2-5-4-6-3-1;1-2(3)4;2-1-3/h1,4-8,11,18H,2-3H2,(H,19,20);1,4-8,11H,2-3H2;1,4-5,7,12H,2-3,11H2;1-4H;1H3,(H,3,4);.
What are the key properties of acetic acid;carbon dioxide;N-[2-(cyclopropylamino)-4-fluorophenyl]pyrimidine-5-carboxamide;2-N-cyclopropyl-4-fluorobenzene-1,2-diamine;1-cyclopropyl-6-fluoro-2-pyrimidin-5-ylbenzimidazole;pyrimidine?
acetic acid;carbon dioxide;N-[2-(cyclopropylamino)-4-fluorophenyl]pyrimidine-5-carboxamide;2-N-cyclopropyl-4-fluorobenzene-1,2-diamine;1-cyclopropyl-6-fluoro-2-pyrimidin-5-ylbenzimidazole;pyrimidine has a molecular weight of 876.90 g/mol, XLogP of 7.38, 8 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;carbon dioxide;N-[2-(cyclopropylamino)-4-fluorophenyl]pyrimidine-5-carboxamide;2-N-cyclopropyl-4-fluorobenzene-1,2-diamine;1-cyclopropyl-6-fluoro-2-pyrimidin-5-ylbenzimidazole;pyrimidine is sourced from PubChem (CID 160754975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).